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Markus Bursch, Jan‐Michael Mewes, Andreas Hansen, Stefan Grimme
Nowadays, many chemical investigations are supported by routine calculations of molecular structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share of these quantum-chemical calculations applies density functional theory (DFT) evaluated in atomic-orbital basis sets. This work provides best-practice guidance on the numerous methodological and technical aspects of DFT calculations in three parts: Firstly, we set the stage and introduce a step-by-step decision tree to choose a computational protocol that models the experiment as closely as possible. Secondly, we present a recommendation matrix to guide the choice of functional and basis set depending on the task at hand. A particular focus is on achieving an optimal balance between accuracy, robustness, and efficiency through multi-level approaches. Finally, we discuss selected representative examples to illustrate the recommended protocols and the effect of methodological choices.
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Bursch, M., Mewes, J., Hansen, A., & Grimme, S. (2022). Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry*. Angewandte Chemie International Edition, 61*(42), e202205735. https://doi.org/10.1002/anie.202205735
Bursch, Markus, et al. "Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry*." Angewandte Chemie International Edition*, vol. 61, no. 42, 2022, pp. e202205735, https://doi.org/10.1002/anie.202205735.
Bursch, Markus, Jan‐Michael Mewes, Andreas Hansen, and Stefan Grimme. "Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry*." Angewandte Chemie International Edition* 61, no. 42 (2022): e202205735. https://doi.org/10.1002/anie.202205735.
Bursch M., Mewes J., Hansen A. [и др.] Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry** // Angewandte Chemie International Edition. — 2022. — Vol. 61, № 42. — P. e202205735. — URL: https://doi.org/10.1002/anie.202205735
@article{bursch2022bestpractice,
title = {{Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**}},
author = {Markus Bursch and Jan‐Michael Mewes and Andreas Hansen and Stefan Grimme},
journal = {Angewandte Chemie International Edition},
year = {2022},
volume = {61},
number = {42},
pages = {e202205735},
doi = {10.1002/anie.202205735},
url = {https://doi.org/10.1002/anie.202205735}
}TY - JOUR AU - Bursch, Markus AU - Mewes, Jan‐Michael AU - Hansen, Andreas AU - Grimme, Stefan TI - Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry** JO - Angewandte Chemie International Edition VL - 61 IS - 42 SP - e202205735 PY - 2022 DA - 2022/09/14 DO - 10.1002/anie.202205735 UR - https://doi.org/10.1002/anie.202205735 ER -
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